2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

C₁₈H₃₁N₃O₃ — CID 111000459

About 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (PubChem CID 111000459) has the molecular formula C₁₈H₃₁N₃O₃ and a molecular weight of 337.46 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

• Compound Name: 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
• PubChem CID: 111000459
• Molecular Formula: C₁₈H₃₁N₃O₃
• Molecular Weight: 337.46 g/mol
• Exact Mass: 337.24
• IUPAC Name: 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
• SMILES: C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)C(C)C
• InChI: InChI=1S/C18H31N3O3/c1-12(2)13(3)21-18(19-4)20-11-10-14-8-9-15(22-5)17(24-7)16(14)23-6/h8-9,12-13H,10-11H2,1-7H3,(H2,19,20,21)
• InChIKey: OKKRJWOMNBGFBN-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.46
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?

The IUPAC name of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine (CID 111000459) is 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine.

What is the SMILES notation for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?

The canonical SMILES for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(OC)c(OC)c1OC)NC(C)C(C)C.

What is the InChIKey of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?

The InChIKey is OKKRJWOMNBGFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-12(2)13(3)21-18(19-4)20-11-10-14-8-9-15(22-5)17(24-7)16(14)23-6/h8-9,12-13H,10-11H2,1-7H3,(H2,19,20,21).

What are the key properties of 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine?

2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 337.46 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-(3-methylbutan-2-yl)-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 111000459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111000459 — identifiers, structure, computed properties (public domain)

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